𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Calculation of Nuclear Spin−Spin Coupling Constants of Molecules with First and Second Row Atoms in Study of Basis Set Dependence

✍ Scribed by Deng, Wei; Cheeseman, James R.; Frisch, Michael J.


Book ID
111671669
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
66 KB
Volume
2
Category
Article
ISSN
1549-9618

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Basis set dependence of NMR spin–spin co
✍ Juan E. Peralta; Gustavo E. Scuseria; James R. Cheeseman; Michael J. Frisch 📂 Article 📅 2003 🏛 Elsevier Science 🌐 English ⚖ 163 KB

We analyze the basis set dependence of NMR spin-spin coupling constants calculated using density functional theory in a set of benchmark molecules containing first row and hydrogen atoms. We find that similarly to calculations based on wavefunction theory, the flexibility of core gaussian basis func

The Calculation of Indirect Nuclear Spin
✍ Mark A. Watson; Paweł Sałek; Peter Macak; Michał Jaszuński; Trygve Helgaker 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 372 KB 👁 1 views

## Abstract We present calculations of indirect nuclear spin–spin coupling constants in large molecular systems, performed using density functional theory. Such calculations, which have become possible because of the use of linear‐scaling techniques in the evaluation of the Coulomb and exchange‐cor